(2-bromophenyl)methyl-[2-(3-methoxyphenyl)ethyl]azanium

C16H19BrNO+ — CID 2163313

IUPAC(2-bromophenyl)methyl-[2-(3-methoxyphenyl)ethyl]azanium
SMILESCOc1cccc(CC[NH2+]Cc2ccccc2Br)c1
InChIInChI=1S/C16H18BrNO/c1-19-15-7-4-5-13(11-15)9-10-18-12-14-6-2-3-8-16(14)17/h2-8,11,18H,9-10,12H2,1H3/p+1
InChIKeyCZICTWKATBXFHD-UHFFFAOYSA-O
MW321.24 g/mol
LogP2.76
Rot. Bonds6

About (2-bromophenyl)methyl-[2-(3-methoxyphenyl)ethyl]azanium

(2-bromophenyl)methyl-[2-(3-methoxyphenyl)ethyl]azanium (PubChem CID 2163313) has the molecular formula C16H19BrNO+ and a molecular weight of 321.24 g/mol. Its IUPAC name is (2-bromophenyl)methyl-[2-(3-methoxyphenyl)ethyl]azanium.

Molecular Properties

Compound Name(2-bromophenyl)methyl-[2-(3-methoxyphenyl)ethyl]azanium
PubChem CID2163313
Molecular FormulaC16H19BrNO+
Molecular Weight321.24 g/mol
Exact Mass320.06
IUPAC Name(2-bromophenyl)methyl-[2-(3-methoxyphenyl)ethyl]azanium
SMILESCOc1cccc(CC[NH2+]Cc2ccccc2Br)c1
InChIInChI=1S/C16H18BrNO/c1-19-15-7-4-5-13(11-15)9-10-18-12-14-6-2-3-8-16(14)17/h2-8,11,18H,9-10,12H2,1H3/p+1
InChIKeyCZICTWKATBXFHD-UHFFFAOYSA-O
XLogP2.76
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.24
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2-bromophenyl)methyl-[(4-methoxyphenyl)methyl]azanium
CID 3504596
(4,5-dimethoxy-2-nitrophenyl)methyl-[2-(3-methoxyphenyl)ethyl]azanium
CID 2247339
2-(3-fluorophenyl)ethyl-[(2-methoxyphenyl)methyl]azanium
CID 2249443
(2,4-dimethoxyphenyl)methyl-[2-(3-fluorophenyl)ethyl]azanium
CID 2063765
2-[(2-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid
CID 60793232
1-methoxy-3-propylbenzene
CID 14270128
2-[10-(3-methoxyphenyl)decyl]phenol
CID 134285067
3-ethoxypropyl-[(3-methoxyphenyl)methyl]azanium
CID 4105920
(2,4-dimethoxyphenyl)methyl-[2-(2-methoxyphenyl)ethyl]azanium
CID 2163838
4,6-bis[2-(3-methoxyphenyl)ethyl]benzene-1,2,3-triol
CID 172870856
2-(3-methoxyphenyl)ethanamine;tetrabromoplumbane
CID 175411262
3-(3-methoxyphenyl)propyl-[3-(4-methoxyphenyl)propyl]azanium chloride
CID 110184914

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)methyl-[2-(3-methoxyphenyl)ethyl]azanium?
The IUPAC name of (2-bromophenyl)methyl-[2-(3-methoxyphenyl)ethyl]azanium (CID 2163313) is (2-bromophenyl)methyl-[2-(3-methoxyphenyl)ethyl]azanium.
What is the SMILES notation for (2-bromophenyl)methyl-[2-(3-methoxyphenyl)ethyl]azanium?
The canonical SMILES for (2-bromophenyl)methyl-[2-(3-methoxyphenyl)ethyl]azanium is COc1cccc(CC[NH2+]Cc2ccccc2Br)c1.
What is the InChIKey of (2-bromophenyl)methyl-[2-(3-methoxyphenyl)ethyl]azanium?
The InChIKey is CZICTWKATBXFHD-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H18BrNO/c1-19-15-7-4-5-13(11-15)9-10-18-12-14-6-2-3-8-16(14)17/h2-8,11,18H,9-10,12H2,1H3/p+1.
What are the key properties of (2-bromophenyl)methyl-[2-(3-methoxyphenyl)ethyl]azanium?
(2-bromophenyl)methyl-[2-(3-methoxyphenyl)ethyl]azanium has a molecular weight of 321.24 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)methyl-[2-(3-methoxyphenyl)ethyl]azanium is sourced from PubChem (CID 2163313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).